Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles

Potential o-zwitterionic complexes formed between fluorobenzene, p- and o-nitrofluorobenzene with ammonia and amide ion where calculated by CNDU, INDO and MNDO semiempirical methods with a wide geometry optimization. Data for bond lengths, bond angles and charge densities are given. In the case of t...

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Publicado: 1984
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00404020_v40_n21_p4227_Nudelman
http://hdl.handle.net/20.500.12110/paper_00404020_v40_n21_p4227_Nudelman
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00404020_v40_n21_p4227_Nudelman
record_format dspace
spelling paper:paper_00404020_v40_n21_p4227_Nudelman2025-07-30T17:44:43Z Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles Potential o-zwitterionic complexes formed between fluorobenzene, p- and o-nitrofluorobenzene with ammonia and amide ion where calculated by CNDU, INDO and MNDO semiempirical methods with a wide geometry optimization. Data for bond lengths, bond angles and charge densities are given. In the case of the complexes with ammonia the reaction coordinate was also calculated by the MNDO procedure. The obtained results show that theoretical calculations can provide useful data on these type of complexes and provide models for systems not amenable to experiment yet. © 1984. 1984 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00404020_v40_n21_p4227_Nudelman http://hdl.handle.net/20.500.12110/paper_00404020_v40_n21_p4227_Nudelman
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Potential o-zwitterionic complexes formed between fluorobenzene, p- and o-nitrofluorobenzene with ammonia and amide ion where calculated by CNDU, INDO and MNDO semiempirical methods with a wide geometry optimization. Data for bond lengths, bond angles and charge densities are given. In the case of the complexes with ammonia the reaction coordinate was also calculated by the MNDO procedure. The obtained results show that theoretical calculations can provide useful data on these type of complexes and provide models for systems not amenable to experiment yet. © 1984.
title Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles
spellingShingle Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles
title_short Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles
title_full Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles
title_fullStr Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles
title_full_unstemmed Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles
title_sort theoretical calculations of chemical interactions-111. the reaction of halonitrobenzenes with nucleophiles
publishDate 1984
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00404020_v40_n21_p4227_Nudelman
http://hdl.handle.net/20.500.12110/paper_00404020_v40_n21_p4227_Nudelman
_version_ 1840324100038328320

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